3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 703428
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCC(=O)NCc1ccc(cc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCC(=O)NCc1ccc(cc1)C)cccc3
• InChI: InChI=1S/C23H28N2O3/c1-17-6-8-18(9-7-17)12-24-22(27)10-11-25-13-20-19-4-2-3-5-21(19)28-16-23(20,14-25)15-26/h2-9,20,26H,10-16H2,1H3,(H,24,27)/t20-,23-/m1/s1
• InChIKey: VORYHENLVVMVDV-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.63

JChem

• 摩尔折射率: 109.8734 cm^3
• 极化性: 42.59479 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.879513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0701426
• LogD (pH = 7.4): 0.610849
• Log P: 2.0067048